1-ethyl-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide

C19H33IN4O — CID 111415774

IUPAC1-ethyl-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(C)c(O)c(C)c1)NCCN1CCCCC1.I
InChIInChI=1S/C19H32N4O.HI/c1-4-20-19(21-8-11-23-9-6-5-7-10-23)22-14-17-12-15(2)18(24)16(3)13-17;/h12-13,24H,4-11,14H2,1-3H3,(H2,20,21,22);1H
InChIKeyFWFLHFLAZAUCHH-UHFFFAOYSA-N
MW460.40 g/mol
LogP3.17
Rot. Bonds6

About 1-ethyl-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide

1-ethyl-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide (PubChem CID 111415774) has the molecular formula C19H33IN4O and a molecular weight of 460.40 g/mol. Its IUPAC name is 1-ethyl-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
PubChem CID111415774
Molecular FormulaC19H33IN4O
Molecular Weight460.40 g/mol
Exact Mass460.17
IUPAC Name1-ethyl-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(C)c(O)c(C)c1)NCCN1CCCCC1.I
InChIInChI=1S/C19H32N4O.HI/c1-4-20-19(21-8-11-23-9-6-5-7-10-23)22-14-17-12-15(2)18(24)16(3)13-17;/h12-13,24H,4-11,14H2,1-3H3,(H2,20,21,22);1H
InChIKeyFWFLHFLAZAUCHH-UHFFFAOYSA-N
XLogP3.17
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.40
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416780
1-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111416781
1-[2-(azepan-1-yl)ethyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377754
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111416289
1-[2-(azepan-1-yl)ethyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111940696
1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111416087
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416884
1-ethyl-2-[(4-morpholin-4-ylphenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111415088
1-ethyl-3-(2-piperidin-1-ylethyl)-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111415651
4-[[[ethylamino-(2-piperidin-1-ylethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111417120
2-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111833648
1-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111417017

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide (CID 111415774) is 1-ethyl-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide is CCN/C(=N\Cc1cc(C)c(O)c(C)c1)NCCN1CCCCC1.I.
What is the InChIKey of 1-ethyl-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide?
The InChIKey is FWFLHFLAZAUCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O.HI/c1-4-20-19(21-8-11-23-9-6-5-7-10-23)22-14-17-12-15(2)18(24)16(3)13-17;/h12-13,24H,4-11,14H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide?
1-ethyl-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide has a molecular weight of 460.40 g/mol, XLogP of 3.17, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111415774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).